3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile

C23H20F5NO — CID 155590250

IUPAC3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
SMILESCCCCC1(F)C2CC[C@H](F)c3c(Oc4cc(F)cc(C#N)c4)ccc(c32)C1(F)F
InChIInChI=1S/C23H20F5NO/c1-2-3-8-22(26)16-4-6-18(25)21-19(7-5-17(20(16)21)23(22,27)28)30-15-10-13(12-29)9-14(24)11-15/h5,7,9-11,16,18H,2-4,6,8H2,1H3/t16?,18-,22?/m0/s1
InChIKeyDVCBSYGTRDMDKI-OJCRERRGSA-N
MW421.41 g/mol
LogP7.38
Rot. Bonds5

About 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile

3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile (PubChem CID 155590250) has the molecular formula C23H20F5NO and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
PubChem CID155590250
Molecular FormulaC23H20F5NO
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Name3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
SMILESCCCCC1(F)C2CC[C@H](F)c3c(Oc4cc(F)cc(C#N)c4)ccc(c32)C1(F)F
InChIInChI=1S/C23H20F5NO/c1-2-3-8-22(26)16-4-6-18(25)21-19(7-5-17(20(16)21)23(22,27)28)30-15-10-13(12-29)9-14(24)11-15/h5,7,9-11,16,18H,2-4,6,8H2,1H3/t16?,18-,22?/m0/s1
InChIKeyDVCBSYGTRDMDKI-OJCRERRGSA-N
XLogP7.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile with MolForge

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Related Compounds

3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
CID 155713473
CID 155713473
3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 155713453
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827
CID 155713461
CID 155713461
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-methyl-5-[[(4R,6S)-2,2,3,3,6-pentafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl]oxy]benzonitrile
CID 155232168
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151

Frequently Asked Questions

What is the IUPAC name of 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile (CID 155590250) is 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile is CCCCC1(F)C2CC[C@H](F)c3c(Oc4cc(F)cc(C#N)c4)ccc(c32)C1(F)F.
What is the InChIKey of 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is DVCBSYGTRDMDKI-OJCRERRGSA-N. The full InChI is InChI=1S/C23H20F5NO/c1-2-3-8-22(26)16-4-6-18(25)21-19(7-5-17(20(16)21)23(22,27)28)30-15-10-13(12-29)9-14(24)11-15/h5,7,9-11,16,18H,2-4,6,8H2,1H3/t16?,18-,22?/m0/s1.
What are the key properties of 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile?
3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 421.41 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 155590250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).